Molecule FYI-1004094

A

Molecule Summary:

ID: FYI-1004094
Names:
InChIKey: FKBFQQNAXLRDNG-KXUCPTDWSA-N
SMILES: C[C@@H]1CCCCC1[C@H](C)C(=O)C2=C(O)COC2=O

Received at FYIcenter.com on: 2023-08-10

Molecule ID: FYI-1004094 Edit

Molecule Structure InChIKey: FKBFQQNAXLRDNG-KXUCPTDWSA-N

Molecule Structure SMILES String: C[C@@H]1CCCCC1[C@H](C)C(=O)C2=C(O)COC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004094
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
  8 18  1  1  0  0  0
  1 19  1  6  0  0  0
  2 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004094-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
   -1.0500   -4.8379   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -4.3622   -1.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3187   -5.5258   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -6.5980   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -6.0327    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -4.8696    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -3.7654   -0.1455 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0796   -2.5751    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1583   -1.4709   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -2.8335    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -3.7054    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139   -1.9260    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.8766    2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -2.6195    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.8716    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.2723    3.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.8737    2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.5580    2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -5.1838   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -4.0210   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -5.6615   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -3.5872   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -5.1389   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -6.0023   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -7.2966   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -7.1939   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -5.7254    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -6.8369    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -4.4440    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -5.2813    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -3.2647   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.1620    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -1.7995   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.5859   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -1.1577   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -3.2290    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -0.1026    2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -1.3236    4.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  1  1  0  0  0  0
  2 22  1  6  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
$$$$

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2023-08-25, 2144👍, 0💬